Related papers: Computer Simulation of Carbonization and Graphitiz…
The structure of graphite oxide (GO) has been systematically studied using various tools such as SEM, TEM, XRD, Fourier transform infrared spectroscopy (FT-IR), X-ray photoemission spectroscopy (XPS), 13C solid state NMR, and O K-edge X-ray…
The response of fullerenes and carbon nanotubes is investigated by representing each carbon atom by its atomic polarizability. The polarization of each carbon atom produces an induced dipole that is the result of the interaction with a…
Computational modeling is an important aspect of the research on nuclear waste materials. In particular, atomistic simulations, when used complementary to experimental efforts, contribute to the scientific basis of safety case for nuclear…
Here we present an overview of recent fundamental studies on the nature of the interaction between individual metal atoms and metal clusters and the conjugated surfaces of graphene and carbon nanotube with a particular focus on the…
Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks.…
The simulation of the physical movement of multi-body systems at an atomistic level, with forces calculated from a quantum mechanical description of the electrons, motivates a graph partitioning problem studied in this article. Several…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
The discovery of graphene, a single layer of covalently bonded carbon atoms, has attracted intense interests. Initial studies using mechanically exfoliated graphene unveiled its remarkable electronic, mechanical and thermal properties.…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
Linear chains of about 10-13 carbon atoms were predicted to be the most favorable phase on different metal surfaces prior to graphene nucleation. However, unlike the graphene that widely studied both theoretically and experimentally, carbon…
Efforts aimed at scaling fabrication processes to the level of single atoms, dubbed atom-by-atom fabrication or atomic fabrication, invariably encounter the obstacle of atomic scale cleanliness. When considering atomic fabrication,…
The analysis of the electronic properties of strained or lattice deformed graphene combines ideas from classical condensed matter physics, soft matter, and geometrical aspects of quantum field theory (QFT) in curved spaces. Recent…
Despite the recent developments in Graphene Oxide due to its importance as a host precursor of Graphene, the detailed electronic structure and its evolution during the thermal reduction remain largely unknown, hindering its potential…
Numerical simulations of high-speed forming and welding are of significant interest to industry, but are challenging due to the coupled physics and dynamic nature of the processes. With the advancement in hardware and computational…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
Potential structural modifications of graphene exposed to gaseous tritium are important for membrane-based hydrogen isotope separation. Such modifications cannot be explained by electron irradiation alone. Instead, tritiation, caused by the…
Time kinetics of interaction of natural graphite (GR) to colloidal graphene (G) collagen (C) nanocomposites was studied at ambient conditions, and observed that just one day at ambient conditions is enough to form colloidal graphene…
We propose a unified volumetric combustion simulator that supports general wooden structures capturing the multi-phase combustion of charring materials. Complex geometric structures can conveniently be represented in a voxel grid for the…
This paper presents the experience of developing and utilizing computer simulations for student laboratory assignments in atomic physics, specifically focusing on emission atomic spectra. The fundamental component of each laboratory…
By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen…